[(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate

C16H18FN3S — CID 145392324

IUPAC[(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate
SMILESC/C=C(/S/C(C)=N/C)c1cc2cc(NC)ncc2cc1F
InChIInChI=1S/C16H18FN3S/c1-5-15(21-10(2)18-3)13-6-11-8-16(19-4)20-9-12(11)7-14(13)17/h5-9H,1-4H3,(H,19,20)/b15-5+,18-10+
InChIKeyCRHWWTJNRUDLBE-WMGXGNOSSA-N
MW303.41 g/mol
LogP4.56
Rot. Bonds3

About [(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate

[(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate (PubChem CID 145392324) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is [(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate.

Molecular Properties

Compound Name[(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate
PubChem CID145392324
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name[(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate
SMILESC/C=C(/S/C(C)=N/C)c1cc2cc(NC)ncc2cc1F
InChIInChI=1S/C16H18FN3S/c1-5-15(21-10(2)18-3)13-6-11-8-16(19-4)20-9-12(11)7-14(13)17/h5-9H,1-4H3,(H,19,20)/b15-5+,18-10+
InChIKeyCRHWWTJNRUDLBE-WMGXGNOSSA-N
XLogP4.56
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate?
The IUPAC name of [(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate (CID 145392324) is [(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate.
What is the SMILES notation for [(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate?
The canonical SMILES for [(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate is C/C=C(/S/C(C)=N/C)c1cc2cc(NC)ncc2cc1F.
What is the InChIKey of [(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate?
The InChIKey is CRHWWTJNRUDLBE-WMGXGNOSSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-5-15(21-10(2)18-3)13-6-11-8-16(19-4)20-9-12(11)7-14(13)17/h5-9H,1-4H3,(H,19,20)/b15-5+,18-10+.
What are the key properties of [(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate?
[(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate has a molecular weight of 303.41 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[7-fluoro-3-(methylamino)isoquinolin-6-yl]prop-1-enyl] N-methylethanimidothioate is sourced from PubChem (CID 145392324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).